BiMoRhO6

Alexandria ALEX

Alex-ID: agm005102178 · 空间群: P4_2nm (#102)

Alexandria Database API

基础信息

化学式

BiMoRhO6

Alex-ID

agm005102178

元素数

位点数

空间群

P4_2nm (#102)

晶系

tetragonal

体积

232.47

Å³

晶胞参数 a

4.8755

晶胞参数 b

4.8755

晶胞参数 c

9.7797

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

BiMoRhO6

2.00 · 11.1%

12.00 · 66.7%

能量与稳定性

凸包上方能量

0.1017

eV/atom

形成能

-1.6214

eV/atom

校正后总能量

-132.8110

原始总能量

-117.3216

电子结构

间接带隙

0.7844

直接带隙

0.9598

费米能级态密度

-0.2880

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD6_13_spg102

分解产物

Bi2MoO6 Mo(RhO3)2

计算时间

2022-08-09 16:06:07.273145

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005102178).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005102178
data_agm005102178
_cell_length_a     4.87553
_cell_length_b     4.87553
_cell_length_c     9.77969
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       232.47081
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Bi1 Bi 0.50000 0.50000 0.50582 1.00000
  Bi2 Bi 0.00000 0.00000 0.00582 1.00000
  Mo1 Mo 0.50000 0.50000 0.17264 1.00000
  Mo2 Mo 0.00000 0.00000 0.67264 1.00000
  Rh1 Rh 0.50000 0.50000 0.83325 1.00000
  Rh2 Rh 0.00000 0.00000 0.33325 1.00000
  O1 O 0.16921 0.83079 0.50638 1.00000
  O2 O 0.83079 0.16921 0.50638 1.00000
  O3 O 0.33079 0.33079 0.00638 1.00000
  O4 O 0.66921 0.66921 0.00638 1.00000
  O5 O 0.21140 0.78860 0.18094 1.00000
  O6 O 0.78860 0.21140 0.18094 1.00000
  O7 O 0.28860 0.28860 0.68094 1.00000
  O8 O 0.71140 0.71140 0.68094 1.00000
  O9 O 0.79486 0.20514 0.80682 1.00000
  O10 O 0.20514 0.79486 0.80682 1.00000
  O11 O 0.70514 0.70514 0.30682 1.00000
  O12 O 0.29486 0.29486 0.30682 1.00000

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